2-[3-[[4-(4,5-difluoro-2-sulfanylphenyl)phenoxy]methyl]phenyl]-2-hydroxy-1-phenylethanone

C27H20F2O3S — CID 118913564

IUPAC2-[3-[[4-(4,5-difluoro-2-sulfanylphenyl)phenoxy]methyl]phenyl]-2-hydroxy-1-phenylethanone
SMILESO=C(c1ccccc1)C(O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3S)cc2)c1
InChIInChI=1S/C27H20F2O3S/c28-23-14-22(25(33)15-24(23)29)18-9-11-21(12-10-18)32-16-17-5-4-8-20(13-17)27(31)26(30)19-6-2-1-3-7-19/h1-15,27,31,33H,16H2
InChIKeySWKNULJXYHUSNX-UHFFFAOYSA-N
MW462.52 g/mol
LogP6.42
Rot. Bonds7

About 2-[3-[[4-(4,5-difluoro-2-sulfanylphenyl)phenoxy]methyl]phenyl]-2-hydroxy-1-phenylethanone

2-[3-[[4-(4,5-difluoro-2-sulfanylphenyl)phenoxy]methyl]phenyl]-2-hydroxy-1-phenylethanone (PubChem CID 118913564) has the molecular formula C27H20F2O3S and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[3-[[4-(4,5-difluoro-2-sulfanylphenyl)phenoxy]methyl]phenyl]-2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Name2-[3-[[4-(4,5-difluoro-2-sulfanylphenyl)phenoxy]methyl]phenyl]-2-hydroxy-1-phenylethanone
PubChem CID118913564
Molecular FormulaC27H20F2O3S
Molecular Weight462.52 g/mol
Exact Mass462.11
IUPAC Name2-[3-[[4-(4,5-difluoro-2-sulfanylphenyl)phenoxy]methyl]phenyl]-2-hydroxy-1-phenylethanone
SMILESO=C(c1ccccc1)C(O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3S)cc2)c1
InChIInChI=1S/C27H20F2O3S/c28-23-14-22(25(33)15-24(23)29)18-9-11-21(12-10-18)32-16-17-5-4-8-20(13-17)27(31)26(30)19-6-2-1-3-7-19/h1-15,27,31,33H,16H2
InChIKeySWKNULJXYHUSNX-UHFFFAOYSA-N
XLogP6.42
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(4,5-difluoro-2-sulfanylphenyl)phenoxy]methyl]phenyl]-2-hydroxy-1-phenylethanone?
The IUPAC name of 2-[3-[[4-(4,5-difluoro-2-sulfanylphenyl)phenoxy]methyl]phenyl]-2-hydroxy-1-phenylethanone (CID 118913564) is 2-[3-[[4-(4,5-difluoro-2-sulfanylphenyl)phenoxy]methyl]phenyl]-2-hydroxy-1-phenylethanone.
What is the SMILES notation for 2-[3-[[4-(4,5-difluoro-2-sulfanylphenyl)phenoxy]methyl]phenyl]-2-hydroxy-1-phenylethanone?
The canonical SMILES for 2-[3-[[4-(4,5-difluoro-2-sulfanylphenyl)phenoxy]methyl]phenyl]-2-hydroxy-1-phenylethanone is O=C(c1ccccc1)C(O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3S)cc2)c1.
What is the InChIKey of 2-[3-[[4-(4,5-difluoro-2-sulfanylphenyl)phenoxy]methyl]phenyl]-2-hydroxy-1-phenylethanone?
The InChIKey is SWKNULJXYHUSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2O3S/c28-23-14-22(25(33)15-24(23)29)18-9-11-21(12-10-18)32-16-17-5-4-8-20(13-17)27(31)26(30)19-6-2-1-3-7-19/h1-15,27,31,33H,16H2.
What are the key properties of 2-[3-[[4-(4,5-difluoro-2-sulfanylphenyl)phenoxy]methyl]phenyl]-2-hydroxy-1-phenylethanone?
2-[3-[[4-(4,5-difluoro-2-sulfanylphenyl)phenoxy]methyl]phenyl]-2-hydroxy-1-phenylethanone has a molecular weight of 462.52 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(4,5-difluoro-2-sulfanylphenyl)phenoxy]methyl]phenyl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 118913564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).